3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide

C33H24N4O2 — CID 44578832

IUPAC3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3ccccn3)c2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C33H24N4O2/c1-22-11-12-27(33(39)37-29-9-5-7-26(19-29)31-10-2-3-17-35-31)20-30(22)24-13-15-25(16-14-24)32(38)36-28-8-4-6-23(18-28)21-34/h2-20H,1H3,(H,36,38)(H,37,39)
InChIKeyCQXRXQKTIQDXLH-UHFFFAOYSA-N
MW508.58 g/mol
LogP7.10
Rot. Bonds6

About 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide

3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide (PubChem CID 44578832) has the molecular formula C33H24N4O2 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide
PubChem CID44578832
Molecular FormulaC33H24N4O2
Molecular Weight508.58 g/mol
Exact Mass508.19
IUPAC Name3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3ccccn3)c2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C33H24N4O2/c1-22-11-12-27(33(39)37-29-9-5-7-26(19-29)31-10-2-3-17-35-31)20-30(22)24-13-15-25(16-14-24)32(38)36-28-8-4-6-23(18-28)21-34/h2-20H,1H3,(H,36,38)(H,37,39)
InChIKeyCQXRXQKTIQDXLH-UHFFFAOYSA-N
XLogP7.10
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide?
The IUPAC name of 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide (CID 44578832) is 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide.
What is the SMILES notation for 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide?
The canonical SMILES for 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide is Cc1ccc(C(=O)Nc2cccc(-c3ccccn3)c2)cc1-c1ccc(C(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide?
The InChIKey is CQXRXQKTIQDXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4O2/c1-22-11-12-27(33(39)37-29-9-5-7-26(19-29)31-10-2-3-17-35-31)20-30(22)24-13-15-25(16-14-24)32(38)36-28-8-4-6-23(18-28)21-34/h2-20H,1H3,(H,36,38)(H,37,39).
What are the key properties of 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide?
3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide has a molecular weight of 508.58 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-cyanophenyl)carbamoyl]phenyl]-4-methyl-N-(3-pyridin-2-ylphenyl)benzamide is sourced from PubChem (CID 44578832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).